Information card for entry 7027367

Structure parameters

• Formula: C13 H16 Ho N10 O11
• Calculated formula: C13 H14 Ho N10 O11
• SMILES: [Ho]1234([n]5c(cccc5c5[n]1c([nH]n5)C)c1[n]2c([nH]n1)C)(ON(=[O]3)=O)(ON(=[O]4)=O)(ON(=O)=O)[OH2].N#CC
• Title of publication: Experimental and theoretical studies of a triazole ligand and complexes formed with the lanthanides
• Authors of publication: Drew, Michael G. B.; Hudson, Michael J.; Iveson, Peter B.; Madic, Charles; Russell, Mark L.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 15
• Pages of publication: 2433
• a: 8.563 ± 0.009 Å
• b: 11.095 ± 0.014 Å
• c: 13.346 ± 0.016 Å
• α: 96.979 ± 0.01°
• β: 98.063 ± 0.01°
• γ: 114.596 ± 0.01°
• Cell volume: 1118 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No